N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

C54H47N — CID 89445655

IUPACN-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCc1ccc(C(=Cc2cccc(N(c3cccc(/C=C/C=C(c4ccccc4)c4ccccc4)c3)c3ccc4c(c3)CCCC4)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C54H47N/c1-40-26-30-47(31-27-40)54(48-32-28-41(2)29-33-48)38-43-16-12-24-51(37-43)55(52-35-34-44-17-9-10-22-49(44)39-52)50-23-11-14-42(36-50)15-13-25-53(45-18-5-3-6-19-45)46-20-7-4-8-21-46/h3-8,11-16,18-21,23-39H,9-10,17,22H2,1-2H3/b15-13+
InChIKeyUFRCMXXNODPHMO-FYWRMAATSA-N
MW709.98 g/mol
LogP14.39
Rot. Bonds10

About N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 89445655) has the molecular formula C54H47N and a molecular weight of 709.98 g/mol. Its IUPAC name is N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID89445655
Molecular FormulaC54H47N
Molecular Weight709.98 g/mol
Exact Mass709.37
IUPAC NameN-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCc1ccc(C(=Cc2cccc(N(c3cccc(/C=C/C=C(c4ccccc4)c4ccccc4)c3)c3ccc4c(c3)CCCC4)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C54H47N/c1-40-26-30-47(31-27-40)54(48-32-28-41(2)29-33-48)38-43-16-12-24-51(37-43)55(52-35-34-44-17-9-10-22-49(44)39-52)50-23-11-14-42(36-50)15-13-25-53(45-18-5-3-6-19-45)46-20-7-4-8-21-46/h3-8,11-16,18-21,23-39H,9-10,17,22H2,1-2H3/b15-13+
InChIKeyUFRCMXXNODPHMO-FYWRMAATSA-N
XLogP14.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (CID 89445655) is N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is Cc1ccc(C(=Cc2cccc(N(c3cccc(/C=C/C=C(c4ccccc4)c4ccccc4)c3)c3ccc4c(c3)CCCC4)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is UFRCMXXNODPHMO-FYWRMAATSA-N. The full InChI is InChI=1S/C54H47N/c1-40-26-30-47(31-27-40)54(48-32-28-41(2)29-33-48)38-43-16-12-24-51(37-43)55(52-35-34-44-17-9-10-22-49(44)39-52)50-23-11-14-42(36-50)15-13-25-53(45-18-5-3-6-19-45)46-20-7-4-8-21-46/h3-8,11-16,18-21,23-39H,9-10,17,22H2,1-2H3/b15-13+.
What are the key properties of N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 709.98 g/mol, XLogP of 14.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-[3-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 89445655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).